cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one

C13H17NO2 — CID 129407996

IUPACcis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
SMILESC[C@H](O)[C@H]1C[C@H](c2ccncc2)CCC1=O
InChIInChI=1S/C13H17NO2/c1-9(15)12-8-11(2-3-13(12)16)10-4-6-14-7-5-10/h4-7,9,11-12,15H,2-3,8H2,1H3/t9-,11+,12+/m0/s1
InChIKeyOEWMXNMMKVTZGI-MVWJERBFSA-N
MW219.28 g/mol
LogP1.92
Rot. Bonds2

About cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one

cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one (PubChem CID 129407996) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
PubChem CID129407996
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
SMILESC[C@H](O)[C@H]1C[C@H](c2ccncc2)CCC1=O
InChIInChI=1S/C13H17NO2/c1-9(15)12-8-11(2-3-13(12)16)10-4-6-14-7-5-10/h4-7,9,11-12,15H,2-3,8H2,1H3/t9-,11+,12+/m0/s1
InChIKeyOEWMXNMMKVTZGI-MVWJERBFSA-N
XLogP1.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
4-(4-propan-2-ylcyclohexyl)pyridine
CID 140629091
2-(diethoxymethyl)-4-phenylcyclohexan-1-one
CID 115480729
(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one
CID 129407998
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
5-pyridin-4-ylpyrrolidin-2-one
CID 130009175
4-[1-[(4-pyridin-4-ylpiperidin-1-yl)methyl]piperidin-4-yl]pyridine
CID 59705532
(3-pyridin-4-ylcyclopentyl)methanamine
CID 82280551
(2S,3S)-1-propan-2-yl-2-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 82389662
N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
CID 142185222
4-(4-ethylphenyl)-2-methoxycyclohexan-1-one
CID 150559444
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one?
The IUPAC name of cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one (CID 129407996) is cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one?
The canonical SMILES for cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one is C[C@H](O)[C@H]1C[C@H](c2ccncc2)CCC1=O.
What is the InChIKey of cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one?
The InChIKey is OEWMXNMMKVTZGI-MVWJERBFSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)12-8-11(2-3-13(12)16)10-4-6-14-7-5-10/h4-7,9,11-12,15H,2-3,8H2,1H3/t9-,11+,12+/m0/s1.
What are the key properties of cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one?
cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one is sourced from PubChem (CID 129407996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).